[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C15H14F6O3S2 — CID 140581941

IUPAC[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C1CCC1)=C2
InChIInChI=1S/C15H14F6O3S2/c1-9-5-6-11-8-13(10-3-2-4-10)25(12(11)7-9,14(16,17)18)24-26(22,23)15(19,20)21/h5-8,10H,2-4H2,1H3
InChIKeyHFOUIMYXURYBSB-UHFFFAOYSA-N
MW420.40 g/mol
LogP5.61
Rot. Bonds3

About [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 140581941) has the molecular formula C15H14F6O3S2 and a molecular weight of 420.40 g/mol. Its IUPAC name is [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID140581941
Molecular FormulaC15H14F6O3S2
Molecular Weight420.40 g/mol
Exact Mass420.03
IUPAC Name[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C1CCC1)=C2
InChIInChI=1S/C15H14F6O3S2/c1-9-5-6-11-8-13(10-3-2-4-10)25(12(11)7-9,14(16,17)18)24-26(22,23)15(19,20)21/h5-8,10H,2-4H2,1H3
InChIKeyHFOUIMYXURYBSB-UHFFFAOYSA-N
XLogP5.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 140581941) is [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is Cc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C1CCC1)=C2.
What is the InChIKey of [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is HFOUIMYXURYBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O3S2/c1-9-5-6-11-8-13(10-3-2-4-10)25(12(11)7-9,14(16,17)18)24-26(22,23)15(19,20)21/h5-8,10H,2-4H2,1H3.
What are the key properties of [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 420.40 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140581941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).